MMsINC Database Search


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MMsINC code: MMs02638803

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(NC(C)c1nc2c(n1C(C)C)cccc2)c1ccccc1

InChI:

InChI=1/C19H21N3O/c1-13(2)22-17-12-8-7-11-16(17)21-18(22)14(3)20-19(23)15-9-5-4-6-10-15/h4-14H,1-3H3,(H,20,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5817 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.42607	SlogP: 4.2992	Reactive groups: 0

Topological Properties
Globularity: 0.106013	Sterimol/B1: 1.98723	Sterimol/B2: 3.06777	Sterimol/B3: 6.46229
Sterimol/B4: 7.39094	Sterimol/L: 15.7839

Surface and Volume Properties
Accessible surface: 575.187	Positive charged surface: 328.836	Negative charged surface: 246.35	Volume: 314.25
Hydrophobic surface: 464.292	Hydrophilic surface: 110.895

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.